(3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 850979
• 分子式: C29H31F3N2O3
• 平均质量: 512.5632496
• 单一同位素质量: 512.22867752
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccc(cc1)O)NCCc1ccccc1
• InChI: InChI=1S/C29H31F3N2O3/c30-29(31,32)25-7-4-8-27(16-25)37-20-23-15-24(28(36)33-14-13-21-5-2-1-3-6-21)19-34(18-23)17-22-9-11-26(35)12-10-22/h1-12,16,23-24,35H,13-15,17-20H2,(H,33,36)/t23-,24+/m0/s1
• InChIKey: ZDDMXQBVOUJZFN-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-(4-hydroxybenzyl)-N-(2-phenylethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.562851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4293091
• LogD (pH = 7.4): 4.1321015
• Log P: 5.1523747
• 摩尔折射率: 137.4311 cm^3
• 极化性: 52.159462 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.15
• LOG S: -6.53
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9